Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00276
Abstract: Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it… read more here.
Keywords: cluster theory; coupled cluster; similarity constrained; nonadiabatic dynamics ... See more keywords
Periodic Local Coupled-Cluster Theory for Insulators and Metals.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00936
Abstract: We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and k-point symmetry. We discuss and compare several choices… read more here.
Keywords: insulators metals; cluster theory; coupled cluster; local coupled ... See more keywords
Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00468
Abstract: In this work, we present the theory and implementation of the coupled cluster single and double excitations (CCSD) method combined with a classical polarizable molecular mechanics force field (MMPol) based on the induced dipole model.… read more here.
Keywords: cluster theory; theory induced; induced dipole; coupled cluster ... See more keywords
Lattice-Cluster-Theory-Informed Cross-Fractionation Chromatography Revealing Degree of Crystallinity of Single Macromolecular Species
Sign Up to like & getrecommendations! Published in 2024 at "ACS Macro Letters"
DOI: 10.1021/acsmacrolett.4c00288
Abstract: The relationship between macromolecular architecture and crystallization properties is a relevant research topic in polymer science and technology. The average degree of crystallinity of disperse polymers is a well-studied quantity and is accessible by various… read more here.
Keywords: lattice cluster; cluster theory; degree crystallinity; macromolecular species ... See more keywords
Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Physics"
DOI: 10.1063/1.4983065
Abstract: Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural to combine… read more here.
Keywords: projected hartree; theory; coupled cluster; cluster theory ... See more keywords
Analytic response relativistic coupled-cluster theory: the first application to indium isotope shifts
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Physics"
DOI: 10.1088/1367-2630/ab66dd
Abstract: With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to determine the atomic… read more here.
Keywords: shift; cluster theory; isotope; coupled cluster ... See more keywords
Relativistic coupled-cluster-theory study for low-energy electron scattering with argon
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review A"
DOI: 10.1103/physreva.102.012824
Abstract: In this work, we carry out an comprehensive study for the electron scattering with atomic argon in the framework of relativistic box-variational method. The phase shifts first are extracted from relativistic coupled-cluster-theory calculations. Then the… read more here.
Keywords: relativistic coupled; study; coupled cluster; electron scattering ... See more keywords
Coupled Cluster Theory in Materials Science
Sign Up to like & getrecommendations! Published in 2019 at "Frontiers in Materials"
DOI: 10.3389/fmats.2019.00123
Abstract: In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the connection… read more here.
Keywords: materials science; coupled cluster; theory materials; cluster theory ... See more keywords
Psychological Construction and Cultivation of New Entrepreneurs Using Industrial Cluster Theory and Multidimensional Structure Model
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Psychology"
DOI: 10.3389/fpsyg.2021.693377
Abstract: This study aims to analyze the influencing factors and training plans of cultivating new entrepreneurs in the new era based on industrial cluster theory. First, the status of the research on the correlation between psychological… read more here.
Keywords: new entrepreneurs; industrial cluster; entrepreneurial performance; cluster theory ... See more keywords